2-(furan-2-amido)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117320
• Molecular Formular: C9H6N2O4S
• Molecular Mass: 238.21994
• Monoisotopic Mass: 238.00482768
• SMILES: c1(nc(NC(=O)c2occc2)sc1)C(=O)O
• Canonical SMILES: O=C(c1ccco1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C9H6N2O4S/c12-7(6-2-1-3-15-6)11-9-10-5(4-16-9)8(13)14/h1-4H,(H,13,14)(H,10,11,12)
• InChIKey: DPVGIWWONZLHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-amido)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-amido)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2-Furoylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09992841
• PubChem SID: 162101973
• PubChem CID: 28858047

CALCULATED PROPERTIES

• Acid pKa: 3.1605673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80354625
• LogD (pH = 7.4): -2.0250142
• Log P: 1.5118533
• Molar Refractivity: 55.5483 cm^3
• Polarizability: 20.212696 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.205

Product Information

• Purity: 95+%